4-(cyanomethylamino)butanenitrile

C6H9N3 — CID 91395805

IUPAC4-(cyanomethylamino)butanenitrile
SMILESN#CCCCNCC#N
InChIInChI=1S/C6H9N3/c7-3-1-2-5-9-6-4-8/h9H,1-2,5-6H2
InChIKeyYAQPINIYLIKJGR-UHFFFAOYSA-N
MW123.16 g/mol
LogP0.40
Rot. Bonds4

About 4-(cyanomethylamino)butanenitrile

4-(cyanomethylamino)butanenitrile (PubChem CID 91395805) has the molecular formula C6H9N3 and a molecular weight of 123.16 g/mol. Its IUPAC name is 4-(cyanomethylamino)butanenitrile.

Molecular Properties

Compound Name4-(cyanomethylamino)butanenitrile
PubChem CID91395805
Molecular FormulaC6H9N3
Molecular Weight123.16 g/mol
Exact Mass123.08
IUPAC Name4-(cyanomethylamino)butanenitrile
SMILESN#CCCCNCC#N
InChIInChI=1S/C6H9N3/c7-3-1-2-5-9-6-4-8/h9H,1-2,5-6H2
InChIKeyYAQPINIYLIKJGR-UHFFFAOYSA-N
XLogP0.40
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.16
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

2-(3-aminopropylamino)acetonitrile
CID 62273668
4-(octylamino)butanenitrile
CID 78914352
2-(nonylamino)acetonitrile
CID 151643365
4-[(3-methyl-2-propan-2-ylbutyl)amino]butanenitrile
CID 102905397
2-(3-propan-2-yloxypropylamino)acetonitrile
CID 94826859
2-(hexylamino)acetonitrile;hydrochloride
CID 22259892
4-[2-[di(propan-2-yl)amino]ethylamino]butanenitrile
CID 28568679
4-[(methylideneamino)methylamino]butanenitrile
CID 163999683
2-[2-(2-aminoethylamino)ethylamino]acetonitrile
CID 55285258
2-(propylamino)acetonitrile;hydrochloride
CID 22259889
4-[2-(4-tert-butylphenyl)ethylamino]butanenitrile
CID 115231882
2-(3-butoxypropylamino)acetonitrile
CID 115577389

Frequently Asked Questions

What is the IUPAC name of 4-(cyanomethylamino)butanenitrile?
The IUPAC name of 4-(cyanomethylamino)butanenitrile (CID 91395805) is 4-(cyanomethylamino)butanenitrile.
What is the SMILES notation for 4-(cyanomethylamino)butanenitrile?
The canonical SMILES for 4-(cyanomethylamino)butanenitrile is N#CCCCNCC#N.
What is the InChIKey of 4-(cyanomethylamino)butanenitrile?
The InChIKey is YAQPINIYLIKJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3/c7-3-1-2-5-9-6-4-8/h9H,1-2,5-6H2.
What are the key properties of 4-(cyanomethylamino)butanenitrile?
4-(cyanomethylamino)butanenitrile has a molecular weight of 123.16 g/mol, XLogP of 0.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyanomethylamino)butanenitrile is sourced from PubChem (CID 91395805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).